Ab initio calculations of group IVA tetrachloride complexes:: IV.: Dynamics of the formation of the complex of SiCl4 with trimethylamine

Quantum-chemical calculations of the system SiCl4 <- N(CH3)(3) were fulfilled by the RHF/6-31G(d) and B3L-YP/6-311G(d) methods with full geometry optimization at varied Si <- N distances. The experimental electronic and steric structure of the complex were fit not on full geometry optimization but on the C7 geometry optimization with the Si <- N distance fixed at the experimental estimate. The calculations showed that the components polarize each other as come closer together. Furthermore, the electron density is transferred from the H atoms of the donor onto the Cl atoms of the acceptor. The C, N, and Si atoms serve only as electron density conductors.